CID 39314790

1144446-66-1

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
C1=CC2=C(C=CN2CC(=O)NCC(=O)O)C=C1Br
InChI
InChI=1S/C12H11BrN2O3/c13-9-1-2-10-8(5-9)3-4-15(10)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKey
LBOQYICFOSIWMN-UHFFFAOYSA-N
Compound name
2-[[2-(5-bromoindol-1-yl)acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.9953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00258 160.4
[M+Na]+ 332.98452 171.7
[M-H]- 308.98802 165.5
[M+NH4]+ 328.02912 179.4
[M+K]+ 348.95846 160.1
[M+H-H2O]+ 292.99256 159.3
[M+HCOO]- 354.99350 180.7
[M+CH3COO]- 369.00915 199.7
[M+Na-2H]- 330.96997 165.7
[M]+ 309.99475 180.8
[M]- 309.99585 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe